polymlp-00185 (Zr-2024-07-19)

Energy distribution

../../../../_images/distribution2835.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred660.png

Equation of state

../../../../_images/polymlp_eos660.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep660.png

Phonon density of states

../../../../_images/polymlp_phonon_dos660.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.19523

-6.19571

icsd-189460-[MnP]

-6.19521

-6.19574

icsd-31692-[Pu(mP16)]

-6.19519

-6.19571

icsd-236858-[O8]

-6.1951

-6.19557

icsd-653381-[U]

-6.19503

-6.1955

icsd-56897-[SmNiSb]

-6.19458

-6.19554

icsd-187431-[CaHg2]

-6.19458

-6.19554

icsd-652633-[Sm]

-6.16827

-6.17055

icsd-42679-[Sb(mP4)]

-6.16801

-6.17972

icsd-104296-[Hg(LT)]

-6.15774

-6.15722

icsd-52914-[ccp-Cu]

-6.15774

-6.1573

icsd-639810-[In]

-6.15774

-6.15721

icsd-52501-[Te(mP4)]

-6.15774

-6.15708

icsd-168172-[I(Immm)]

-6.15772

-6.15727

icsd-248500-[O2(mS4)]

-6.15771

-6.15709

icsd-189786-[Si(oS16)]

-6.15771

-6.15711

icsd-57192-[Cs(tP8)]

-6.15764

-6.15715

icsd-108682-[Pr(hP6)]

-6.15738

-6.1657

icsd-161381-[K(HP)]

-6.15071

-6.14857

icsd-52916-[La]

-6.15071

-6.14858

icsd-31170-[C(P63mc)]

-6.1506

-6.14818

icsd-2091-[Se3S5]

-6.14303

-6.14707

icsd-109012-[Li(cI16)]

-6.13916

-6.15167

icsd-157920-[IrV]

-6.13807

-6.13544

icsd-52412-[Sc]

-6.13554

-6.13359

icsd-43216-[Sn(tI2)]

-6.13553

-6.13419

icsd-246446-[Bi(III)]

-6.1355

-6.13419

icsd-648333-[Pa]

-6.1355

-6.1342

icsd-182760-[C(C2/m)]

-6.13549

-6.13375

icsd-105489-[FeB]

-6.13524

-6.14298

icsd-248474-[Pu(oF8)]

-6.11624

-6.11407

icsd-97742-[Sb2Te3]

-6.11165

-6.11034

icsd-656457-[Po(hR1)]

-6.11162

-6.11103

icsd-644520-[N2(epsilon)]

-6.11161

-6.11067

icsd-76156-[bcc-W]

-6.1116

-6.11093

icsd-616526-[As]

-6.1116

-6.11117

icsd-194468-[I2]

-6.11155

-6.11011

icsd-642937-[Mn(cP20)]

-6.10415

-6.10576

icsd-30606-[Se(beta)]

-6.10112

-6.10579

icsd-245956-[Ge]

-6.09638

-6.09946

icsd-26482-[N2(cP8)]

-6.09567

-6.09527

icsd-27249-[CO]

-6.09565

-6.09528

icsd-76041-[U(beta)]

-6.08021

-6.08696

icsd-76166-[U(beta)-CrFe]

-6.07684

-6.07703

icsd-280872-[Ta(tP30)]

-6.07623

-6.07737

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.06409

-6.06292

icsd-108326-[Cr3Si]

-6.05887

-6.05875

icsd-24892-[N2]

-6.04949

-6.0518

icsd-15535-[O2(hR2)]

-6.03634

-6.03518

icsd-31829-[Graphite(3R)]

-6.03628

-6.03527

icsd-43539-[Ga(Cmcm)]

-6.02934

-6.03078

icsd-189436-[B(tP50)]

-6.02378

-6.02294

icsd-188336-[(Ca8)xCa2]

-6.01989

-6.01815

icsd-609832-[P(black)]

-6.01989

-6.01817

icsd-165725-[Co(tP28)]

-6.00351

-6.00335

icsd-173517-[Ge(HP)]

-5.98178

-6.00358

icsd-28540-[H2]

-5.94511

-5.94415

icsd-43251-[S8(Fddd)]

-5.94116

-5.94197

icsd-165132-[B28]

-5.94082

-5.94742

icsd-167204-[Ge(hP8)]

-5.93643

-5.97271

icsd-37090-[S6]

-5.8649

-5.86549

icsd-26463-[S12]

-5.85201

-5.88865

icsd-162242-[Ca(III)]

-5.8288

-5.82818

icsd-162256-[Ga]

-5.82879

-5.82822

icsd-193439-[Graphite(2H)]

-5.82879

-5.82822

icsd-109035-[Ca.15Sn.85]

-5.82879

-5.82753

icsd-109018-[Cs(HP)]

-5.79156

-5.7913

icsd-653719-[Bi]

-5.73352

-5.73301

icsd-236662-[Sn]

-5.70775

-5.70531

icsd-56503-[GaSb]

-5.70774

-5.70532

icsd-62747-[B(hR12)]

-5.55636

-5.55358

icsd-653045-[Se(gamma)]

-5.31408

-5.31346

icsd-43211-[Po(alpha)]

-5.31408

-5.31292

icsd-182732-[BN(P1)]

-5.31408

-5.31274

icsd-181082-[C(P1)]

-5.31403

-5.31331

icsd-109027-[Sr(HP)]

-5.31378

-5.32522

icsd-109028-[Bi(I4/mcm)]

-5.24781

-5.25991

icsd-182587-[Nickeline-NiAs]

-5.24351

-5.24205

icsd-185973-[C3N2]

-5.17648

-5.17545

icsd-88815-[Graphite(oS16)]

-5.12446

-5.12421

icsd-88820-[Si(HP)]

-4.72364

-4.71702

icsd-245950-[Ge(cF136)]

-4.65726

-4.65625

icsd-181908-[Si(I4/mmm)]

-3.79941

-3.79862

icsd-41979-[Diamond-C(cF8)]

-3.7879

-3.78571

icsd-30101-[Wurtzite-ZnS(2H)]

-3.78546

-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4427

3.7919

3.7919

3.1605

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.4831

5.5229

5.5229

3.0648

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4427

3.7919

3.7919

3.1605

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

209.2484

3.2192

3.2192

23.3148

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

185.6765

3.2041

5.5761

10.3927

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

242.8133

6.2387

6.2387

6.2387

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.4919

2.9041

2.9041

2.9041

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.0393

4.515

4.515

4.515

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.2847

3.5644

3.5644

3.5644

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.4435

3.2236

3.2236

5.1608

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

124.4

105.7

80.4

0.0

0.0

0.0

105.7

124.4

80.4

0.0

0.0

0.0

80.4

80.4

164.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

35.6
Elastic constants [Sn]

1

2

3

4

5

6

168.9

52.4

49.6

0.0

0.0

0.0

52.4

168.9

49.6

0.0

0.0

0.0

49.6

49.6

154.5

0.0

0.0

0.0

0.0

0.0

0.0

0.6

0.0

0.0

0.0

0.0

0.0

0.0

0.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

150.7

79.4

80.4

0.0

0.0

0.0

79.4

150.7

80.4

0.0

0.0

0.0

80.4

80.4

164.8

0.0

0.0

0.0

0.0

0.0

0.0

47.6

0.0

0.0

0.0

0.0

0.0

0.0

47.6

0.0

0.0

0.0

0.0

0.0

0.0

8.9
Elastic constants [Sm]

1

2

3

4

5

6

147.2

66.3

72.2

4.7

0.0

0.0

66.3

147.2

72.2

0.0

0.0

0.0

72.2

72.2

174.4

0.0

0.0

0.0

4.7

0.0

0.0

24.1

0.0

0.0

0.0

0.0

0.0

0.0

24.1

4.7

0.0

0.0

0.0

0.0

4.7

39.9
Elastic constants [La]

1

2

3

4

5

6

139.0

66.4

67.6

0.0

0.0

0.0

66.4

134.9

68.8

0.0

0.0

0.0

67.6

68.8

154.3

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

13.5

0.0

0.0

0.0

0.0

0.0

0.0

33.9
Elastic constants [diamond]

1

2

3

4

5

6

0.0

60.8

60.8

0.0

0.0

0.0

60.8

0.0

60.8

0.0

0.0

0.0

60.8

60.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

142.5

36.1

36.1

0.0

0.0

0.0

36.1

142.5

36.1

0.0

0.0

0.0

36.1

36.1

142.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

122.7

84.1

84.1

0.0

0.0

0.0

84.1

122.7

84.1

0.0

0.0

0.0

84.1

84.1

122.7

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2

0.0

0.0

0.0

0.0

0.0

0.0

47.2
Elastic constants [bcc]

1

2

3

4

5

6

91.0

105.8

105.8

0.0

0.0

0.0

105.8

91.0

105.8

0.0

0.0

0.0

105.8

105.8

91.0

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

34.5

0.0

0.0

0.0

0.0

0.0

0.0

34.5
Elastic constants [hcp]

1

2

3

4

5

6

168.5

67.3

86.1

0.0

0.0

0.0

67.3

168.5

86.1

0.0

0.0

0.0

86.1

86.1

224.8

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

49.7