polymlp-00019 (Ag-2024-06-05)

Energy distribution

../../../../_images/distribution2175.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred.png

Equation of state

../../../../_images/polymlp_eos.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep.png

Phonon density of states

../../../../_images/polymlp_phonon_dos.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.52862

-2.52936

icsd-639810-[In]

-2.52861

-2.52767

icsd-236858-[O8]

-2.52861

-2.52942

icsd-168172-[I(Immm)]

-2.5286

-2.52762

icsd-194468-[I2]

-2.52858

-2.52999

icsd-57192-[Cs(tP8)]

-2.52856

-2.52894

icsd-52914-[ccp-Cu]

-2.52855

-2.52994

icsd-189786-[Si(oS16)]

-2.52855

-2.52904

icsd-248500-[O2(mS4)]

-2.52854

-2.52807

icsd-108682-[Pr(hP6)]

-2.52851

-2.52993

icsd-52916-[La]

-2.52654

-2.52626

icsd-161381-[K(HP)]

-2.52651

-2.52629

icsd-31170-[C(P63mc)]

-2.52651

-2.52629

icsd-652633-[Sm]

-2.52596

-2.52693

icsd-31692-[Pu(mP16)]

-2.52473

-2.52474

icsd-189460-[MnP]

-2.52473

-2.52463

icsd-652876-[hcp-Mg]

-2.52468

-2.52459

icsd-43539-[Ga(Cmcm)]

-2.52467

-2.52452

icsd-653381-[U]

-2.52466

-2.5246

icsd-42679-[Sb(mP4)]

-2.52453

-2.52459

icsd-157920-[IrV]

-2.50678

-2.50663

icsd-52412-[Sc]

-2.49904

-2.49965

icsd-246446-[Bi(III)]

-2.49902

-2.50011

icsd-97742-[Sb2Te3]

-2.49901

-2.49911

icsd-648333-[Pa]

-2.499

-2.50022

icsd-43216-[Sn(tI2)]

-2.49895

-2.50023

icsd-105489-[FeB]

-2.49895

-2.49963

icsd-109012-[Li(cI16)]

-2.49785

-2.49796

icsd-76156-[bcc-W]

-2.49731

-2.4954

icsd-15535-[O2(hR2)]

-2.49728

-2.49623

icsd-656457-[Po(hR1)]

-2.49727

-2.49843

icsd-642937-[Mn(cP20)]

-2.48026

-2.47909

icsd-30606-[Se(beta)]

-2.47784

-2.47789

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

-2.4705

-2.4714

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

-2.46636

-2.46655

icsd-76041-[U(beta)]

-2.46625

-2.46606

icsd-280872-[Ta(tP30)]

-2.46584

-2.46574

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

-2.46577

-2.46565

icsd-56897-[SmNiSb]

-2.46506

-2.46459

icsd-187431-[CaHg2]

-2.46496

-2.46452

icsd-52501-[Te(mP4)]

-2.45781

-2.4577

icsd-245956-[Ge]

-2.457

-2.45718

icsd-653797-[Pu(mS34)]

-2.44915

-2.44941

icsd-26482-[N2(cP8)]

-2.44449

-2.44542

icsd-108326-[Cr3Si]

-2.43762

-2.43831

icsd-31829-[Graphite(3R)]

-2.42795

-2.42737

icsd-24892-[N2]

-2.42789

-2.42821

icsd-165725-[Co(tP28)]

-2.42713

-2.42671

icsd-189436-[B(tP50)]

-2.42287

-2.42325

icsd-609832-[P(black)]

-2.41228

-2.4127

icsd-165132-[B28]

-2.40747

-2.40714

icsd-37090-[S6]

-2.40437

-2.40442

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

-2.39531

-2.39473

icsd-644520-[N2(epsilon)]

-2.35894

-2.3592

icsd-28540-[H2]

-2.34958

-2.34928

icsd-2091-[Se3S5]

-2.34829

-2.34743

icsd-162242-[Ca(III)]

-2.34172

-2.34082

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

-2.34164

-2.34055

icsd-109018-[Cs(HP)]

-2.32932

-2.32888

icsd-653719-[Bi]

-2.29913

-2.29889

icsd-162256-[Ga]

-2.29417

-2.29442

icsd-56503-[GaSb]

-2.28915

-2.29003

icsd-236662-[Sn]

-2.28915

-2.29002

icsd-43251-[S8(Fddd)]

-2.27224

-2.27222

icsd-188336-[(Ca8)xCa2]

-2.26388

-2.26326

icsd-62747-[B(hR12)]

-2.23172

-2.23206

icsd-182587-[Nickeline-NiAs]

-2.22553

-2.22528

icsd-616526-[As]

-2.19742

-2.19821

icsd-181082-[C(P1)]

-2.19741

-2.19821

icsd-43211-[Po(alpha)]

-2.19741

-2.19821

icsd-109027-[Sr(HP)]

-2.1974

-2.19821

icsd-653045-[Se(gamma)]

-2.1974

-2.19819

icsd-182732-[BN(P1)]

-2.19739

-2.19825

icsd-88815-[Graphite(oS16)]

-2.15807

-2.15829

icsd-185973-[C3N2]

-2.10324

-2.10343

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

-2.08538

-2.0842

icsd-26463-[S12]

-2.07194

-2.0723

icsd-193439-[Graphite(2H)]

-1.94274

-1.94247

icsd-88820-[Si(HP)]

-1.85486

-1.85475

icsd-173517-[Ge(HP)]

-1.82166

-1.82199

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

-1.75015

-1.75006

icsd-167204-[Ge(hP8)]

-1.74913

-1.74861

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

-1.74762

-1.74719

icsd-27249-[CO]

-1.74757

-1.74713

icsd-245950-[Ge(cF136)]

-1.74518

-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.997

3.4196

3.4196

3.0783

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.8084

5.3217

5.3217

2.7827

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4077

4.1487

4.1487

4.1487

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8804

2.931

2.931

21.6238

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4653

2.9315

2.9315

9.6023

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

239.884

6.2135

6.2135

6.2135

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.7949

2.7499

2.7499

2.7499

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4077

4.1487

4.1487

4.1487

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.9877

3.3015

3.3015

3.3015

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7841

2.9301

2.9301

4.8127

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

80.3

97.6

84.1

0.0

0.0

0.0

97.6

80.3

84.1

0.0

0.0

0.0

84.1

84.1

102.1

0.0

0.0

0.0

0.0

0.0

0.0

46.9

0.0

0.0

0.0

0.0

0.0

0.0

46.9

0.0

0.0

0.0

0.0

0.0

0.0

60.6
Elastic constants [Sn]

1

2

3

4

5

6

163.0

18.3

31.0

0.0

0.0

0.0

18.3

163.0

31.0

0.0

0.0

0.0

31.0

31.0

175.8

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

111.0

80.7

80.7

0.0

0.0

0.0

80.7

111.0

80.7

0.0

0.0

0.0

80.7

80.7

111.0

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4
Elastic constants [Sm]

1

2

3

4

5

6

136.7

71.6

60.8

4.0

0.0

0.0

71.6

136.7

60.8

0.0

0.0

0.0

60.8

60.8

146.0

0.0

0.0

0.0

4.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.4

4.0

0.0

0.0

0.0

0.0

4.0

32.6
Elastic constants [La]

1

2

3

4

5

6

136.7

71.8

61.2

0.0

0.0

0.0

71.8

136.7

61.2

0.0

0.0

0.0

61.2

61.2

145.7

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

32.4
Elastic constants [diamond]

1

2

3

4

5

6

25.2

32.1

32.1

0.0

0.0

0.0

32.1

25.2

32.1

0.0

0.0

0.0

32.1

32.1

25.2

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4
Elastic constants [sc]

1

2

3

4

5

6

166.4

14.8

14.8

0.0

0.0

0.0

14.8

166.4

14.8

0.0

0.0

0.0

14.8

14.8

166.4

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

111.0

80.7

80.7

0.0

0.0

0.0

80.7

111.0

80.7

0.0

0.0

0.0

80.7

80.7

111.0

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4
Elastic constants [bcc]

1

2

3

4

5

6

81.5

91.7

91.7

0.0

0.0

0.0

91.7

81.5

91.7

0.0

0.0

0.0

91.7

91.7

81.5

0.0

0.0

0.0

0.0

0.0

0.0

54.1

0.0

0.0

0.0

0.0

0.0

0.0

54.1

0.0

0.0

0.0

0.0

0.0

0.0

54.1
Elastic constants [hcp]

1

2

3

4

5

6

136.8

71.1

60.1

0.0

0.0

0.0

71.1

136.8

60.1

0.0

0.0

0.0

60.1

60.1

147.0

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

32.9