polymlp-00068 (Zr-2024-07-19)

Energy distribution

../../../../_images/distribution2832.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred657.png

Equation of state

../../../../_images/polymlp_eos657.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep657.png

Phonon density of states

../../../../_images/polymlp_phonon_dos657.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-56897-[SmNiSb]

-6.19445

-6.19554

icsd-187431-[CaHg2]

-6.19445

-6.19554

icsd-652876-[hcp-Mg]

-6.18803

-6.19571

icsd-189460-[MnP]

-6.18803

-6.19574

icsd-31692-[Pu(mP16)]

-6.18801

-6.19571

icsd-236858-[O8]

-6.18793

-6.19557

icsd-653381-[U]

-6.18782

-6.1955

icsd-42679-[Sb(mP4)]

-6.16875

-6.17972

icsd-652633-[Sm]

-6.1663

-6.17055

icsd-161381-[K(HP)]

-6.15622

-6.14857

icsd-52916-[La]

-6.15621

-6.14858

icsd-104296-[Hg(LT)]

-6.15617

-6.15722

icsd-52914-[ccp-Cu]

-6.15617

-6.1573

icsd-639810-[In]

-6.15616

-6.15721

icsd-52501-[Te(mP4)]

-6.15616

-6.15708

icsd-168172-[I(Immm)]

-6.15614

-6.15727

icsd-248500-[O2(mS4)]

-6.15614

-6.15709

icsd-189786-[Si(oS16)]

-6.15613

-6.15711

icsd-57192-[Cs(tP8)]

-6.15607

-6.15715

icsd-108682-[Pr(hP6)]

-6.15582

-6.1657

icsd-31170-[C(P63mc)]

-6.15559

-6.14818

icsd-2091-[Se3S5]

-6.1451

-6.14707

icsd-109012-[Li(cI16)]

-6.14177

-6.15167

icsd-157920-[IrV]

-6.14131

-6.13544

icsd-52412-[Sc]

-6.13428

-6.13359

icsd-246446-[Bi(III)]

-6.13428

-6.13419

icsd-43216-[Sn(tI2)]

-6.13428

-6.13419

icsd-648333-[Pa]

-6.13428

-6.1342

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

-6.13427

-6.13375

icsd-105489-[FeB]

-6.134

-6.14298

icsd-248474-[Pu(oF8)]

-6.1171

-6.11407

icsd-97742-[Sb2Te3]

-6.1122

-6.11034

icsd-656457-[Po(hR1)]

-6.11212

-6.11103

icsd-644520-[N2(epsilon)]

-6.11212

-6.11067

icsd-76156-[bcc-W]

-6.11211

-6.11093

icsd-616526-[As]

-6.1121

-6.11117

icsd-194468-[I2]

-6.11207

-6.11011

icsd-30606-[Se(beta)]

-6.10515

-6.10579

icsd-642937-[Mn(cP20)]

-6.09718

-6.10576

icsd-26482-[N2(cP8)]

-6.09572

-6.09527

icsd-27249-[CO]

-6.09571

-6.09528

icsd-245956-[Ge]

-6.08902

-6.09946

icsd-76041-[U(beta)]

-6.07252

-6.08696

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

-6.07091

-6.07703

icsd-280872-[Ta(tP30)]

-6.07006

-6.07737

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

-6.06416

-6.06292

icsd-108326-[Cr3Si]

-6.05947

-6.05875

icsd-15535-[O2(hR2)]

-6.04177

-6.03518

icsd-31829-[Graphite(3R)]

-6.0417

-6.03527

icsd-24892-[N2]

-6.04142

-6.0518

icsd-189436-[B(tP50)]

-6.02876

-6.02294

icsd-43539-[Ga(Cmcm)]

-6.01986

-6.03078

icsd-609832-[P(black)]

-6.01858

-6.01817

icsd-188336-[(Ca8)xCa2]

-6.01858

-6.01815

icsd-165725-[Co(tP28)]

-6.00729

-6.00335

icsd-173517-[Ge(HP)]

-5.96871

-6.00358

icsd-28540-[H2]

-5.94401

-5.94415

icsd-167204-[Ge(hP8)]

-5.94208

-5.97271

icsd-43251-[S8(Fddd)]

-5.9398

-5.94197

icsd-165132-[B28]

-5.93267

-5.94742

icsd-37090-[S6]

-5.86281

-5.86549

icsd-26463-[S12]

-5.83956

-5.88865

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

-5.82855

-5.82753

icsd-193439-[Graphite(2H)]

-5.82855

-5.82822

icsd-162256-[Ga]

-5.82855

-5.82822

icsd-162242-[Ca(III)]

-5.82854

-5.82818

icsd-109018-[Cs(HP)]

-5.79072

-5.7913

icsd-653719-[Bi]

-5.73035

-5.73301

icsd-56503-[GaSb]

-5.70988

-5.70532

icsd-236662-[Sn]

-5.70988

-5.70531

icsd-62747-[B(hR12)]

-5.55589

-5.55358

icsd-43211-[Po(alpha)]

-5.31423

-5.31292

icsd-653045-[Se(gamma)]

-5.31423

-5.31346

icsd-182732-[BN(P1)]

-5.31423

-5.31274

icsd-181082-[C(P1)]

-5.31418

-5.31331

icsd-109027-[Sr(HP)]

-5.31395

-5.32522

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

-5.24756

-5.25991

icsd-182587-[Nickeline-NiAs]

-5.24322

-5.24205

icsd-185973-[C3N2]

-5.18175

-5.17545

icsd-88815-[Graphite(oS16)]

-5.12592

-5.12421

icsd-88820-[Si(HP)]

-4.72188

-4.71702

icsd-245950-[Ge(cF136)]

-4.65697

-4.65625

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

-3.79913

-3.79862

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

-3.7869

-3.78571

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

-3.78572

-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4134

3.7932

3.7932

3.1562

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

93.4876

5.5304

5.5304

3.0566

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.4134

3.7932

3.7932

3.1562

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

209.0606

3.2159

3.2159

23.3419

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.9025

3.2067

3.2067

10.4321

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

240.7013

6.2205

6.2205

6.2205

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.4833

2.9037

2.9037

2.9037

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.0428

4.5151

4.5151

4.5151

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.281

3.5643

3.5643

3.5643

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.5153

3.2308

3.2308

5.1456

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

105.7

98.6

69.6

0.0

0.0

0.0

98.6

105.7

69.6

0.0

0.0

0.0

69.6

69.6

134.0

0.0

0.0

0.0

0.0

0.0

0.0

44.2

0.0

0.0

0.0

0.0

0.0

0.0

44.2

0.0

0.0

0.0

0.0

0.0

0.0

33.7
Elastic constants [Sn]

1

2

3

4

5

6

144.6

56.0

54.1

0.0

0.0

0.0

56.0

144.6

54.1

0.0

0.0

0.0

54.1

54.1

165.0

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

136.3

68.1

69.6

0.0

0.0

0.0

68.1

136.3

69.6

0.0

0.0

0.0

69.6

69.6

134.0

0.0

0.0

0.0

0.0

0.0

0.0

44.1

0.0

0.0

0.0

0.0

0.0

0.0

44.1

0.0

0.0

0.0

0.0

0.0

0.0

3.7
Elastic constants [Sm]

1

2

3

4

5

6

140.6

74.1

77.8

3.5

0.0

0.0

74.1

140.6

77.8

0.0

0.0

0.0

77.8

77.8

165.5

0.0

0.0

0.0

3.5

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

3.5

0.0

0.0

0.0

0.0

3.5

33.1
Elastic constants [La]

1

2

3

4

5

6

136.6

71.9

74.2

0.0

0.0

0.0

71.9

136.6

74.2

0.0

0.0

0.0

74.2

74.2

149.7

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.8

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [diamond]

1

2

3

4

5

6

0.0

48.7

48.7

0.0

0.0

0.0

48.7

0.0

48.7

0.0

0.0

0.0

48.7

48.7

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

113.8

36.4

36.4

0.0

0.0

0.0

36.4

113.8

36.4

0.0

0.0

0.0

36.4

36.4

113.8

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
Elastic constants [fcc]

1

2

3

4

5

6

109.9

78.3

78.3

0.0

0.0

0.0

78.3

109.9

78.3

0.0

0.0

0.0

78.3

78.3

109.9

0.0

0.0

0.0

0.0

0.0

0.0

37.9

0.0

0.0

0.0

0.0

0.0

0.0

37.9

0.0

0.0

0.0

0.0

0.0

0.0

37.9
Elastic constants [bcc]

1

2

3

4

5

6

94.5

112.2

112.2

0.0

0.0

0.0

112.2

94.5

112.2

0.0

0.0

0.0

112.2

112.2

94.5

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6
Elastic constants [hcp]

1

2

3

4

5

6

149.8

78.0

82.8

0.0

0.0

0.0

78.0

149.8

82.8

0.0

0.0

0.0

82.8

82.8

202.7

0.0

0.0

0.0

0.0

0.0

0.0

34.4

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

35.8