polymlp-00073 (Ge-2024-06-05)

Energy distribution

../../../../_images/distribution2429.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred254.png

Equation of state

../../../../_images/polymlp_eos254.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep254.png

Phonon density of states

../../../../_images/polymlp_phonon_dos254.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.72156

-3.72168

icsd-31829-[Graphite(3R)]

-3.72155

-3.7215

icsd-167204-[Ge(hP8)]

-3.7118

-3.71303

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

-3.70354

-3.70369

icsd-245950-[Ge(cF136)]

-3.69539

-3.69567

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

-3.63758

-3.63795

icsd-165132-[B28]

-3.6056

-3.61113

icsd-88820-[Si(HP)]

-3.58193

-3.58433

icsd-245956-[Ge]

-3.57615

-3.57956

icsd-173517-[Ge(HP)]

-3.56153

-3.58241

icsd-182732-[BN(P1)]

-3.50681

-3.50883

icsd-56503-[GaSb]

-3.5058

-3.50711

icsd-236662-[Sn]

-3.5058

-3.50711

icsd-653719-[Bi]

-3.50562

-3.50565

icsd-109012-[Li(cI16)]

-3.50217

-3.50066

icsd-189786-[Si(oS16)]

-3.49777

-3.50047

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

-3.49282

-3.49196

icsd-97742-[Sb2Te3]

-3.49273

-3.49261

icsd-162256-[Ga]

-3.49224

-3.49396

icsd-653381-[U]

-3.49222

-3.49344

icsd-52501-[Te(mP4)]

-3.49216

-3.49352

icsd-43211-[Po(alpha)]

-3.48924

-3.49268

icsd-181082-[C(P1)]

-3.48923

-3.49268

icsd-109027-[Sr(HP)]

-3.48923

-3.49268

icsd-162242-[Ca(III)]

-3.48923

-3.49027

icsd-653045-[Se(gamma)]

-3.4892

-3.48962

icsd-616526-[As]

-3.48919

-3.48961

icsd-644520-[N2(epsilon)]

-3.48896

-3.48896

icsd-26482-[N2(cP8)]

-3.48888

-3.49263

icsd-57192-[Cs(tP8)]

-3.48887

-3.49278

icsd-27249-[CO]

-3.4888

-3.49255

icsd-42679-[Sb(mP4)]

-3.48872

-3.49002

icsd-52412-[Sc]

-3.48872

-3.49237

icsd-31692-[Pu(mP16)]

-3.48498

-3.4914

icsd-189460-[MnP]

-3.46932

-3.46955

icsd-182587-[Nickeline-NiAs]

-3.46928

-3.46989

icsd-31170-[C(P63mc)]

-3.46925

-3.4699

icsd-43251-[S8(Fddd)]

-3.46557

-3.46655

icsd-30606-[Se(beta)]

-3.45176

-3.46384

icsd-109018-[Cs(HP)]

-3.43552

-3.43745

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

-3.42661

-3.43327

icsd-653797-[Pu(mS34)]

-3.42552

-3.43003

icsd-236858-[O8]

-3.42407

-3.42114

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

-3.42126

-3.41987

icsd-648333-[Pa]

-3.41832

-3.41686

icsd-246446-[Bi(III)]

-3.41832

-3.41686

icsd-24892-[N2]

-3.41506

-3.41822

icsd-189436-[B(tP50)]

-3.41447

-3.41433

icsd-56897-[SmNiSb]

-3.41424

-3.41304

icsd-187431-[CaHg2]

-3.41417

-3.41302

icsd-194468-[I2]

-3.4135

-3.41442

icsd-639810-[In]

-3.41095

-3.41248

icsd-168172-[I(Immm)]

-3.41093

-3.41246

icsd-157920-[IrV]

-3.41062

-3.41222

icsd-52914-[ccp-Cu]

-3.41058

-3.41107

icsd-104296-[Hg(LT)]

-3.41057

-3.41006

icsd-248500-[O2(mS4)]

-3.41055

-3.41279

icsd-108682-[Pr(hP6)]

-3.41051

-3.41049

icsd-15535-[O2(hR2)]

-3.40954

-3.4144

icsd-652876-[hcp-Mg]

-3.40815

-3.41203

icsd-652633-[Sm]

-3.40716

-3.41076

icsd-52916-[La]

-3.40542

-3.40631

icsd-161381-[K(HP)]

-3.40517

-3.40636

icsd-76156-[bcc-W]

-3.4029

-3.39819

icsd-43216-[Sn(tI2)]

-3.40289

-3.3982

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

-3.3981

-3.3996

icsd-280872-[Ta(tP30)]

-3.39806

-3.39954

icsd-76041-[U(beta)]

-3.39582

-3.3979

icsd-609832-[P(black)]

-3.39331

-3.3931

icsd-43539-[Ga(Cmcm)]

-3.39215

-3.39012

icsd-188336-[(Ca8)xCa2]

-3.38776

-3.3885

icsd-2091-[Se3S5]

-3.38532

-3.38706

icsd-165725-[Co(tP28)]

-3.38444

-3.38407

icsd-642937-[Mn(cP20)]

-3.38328

-3.37927

icsd-37090-[S6]

-3.37554

-3.37884

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

-3.37457

-3.37646

icsd-656457-[Po(hR1)]

-3.37242

-3.37108

icsd-105489-[FeB]

-3.35998

-3.36059

icsd-62747-[B(hR12)]

-3.35909

-3.35866

icsd-108326-[Cr3Si]

-3.35872

-3.35974

icsd-26463-[S12]

-3.34638

-3.34975

icsd-185973-[C3N2]

-3.34242

-3.34024

icsd-193439-[Graphite(2H)]

-3.29577

-3.29801

icsd-88815-[Graphite(oS16)]

-3.27777

-3.28265

icsd-28540-[H2]

-3.02985

-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.4537

4.2809

4.2809

4.2809

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.6819

3.382

3.382

3.382

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.482

2.8882

2.8882

2.6968

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.0615

2.7172

2.7172

2.7172

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

193.4216

5.7832

5.7832

5.7832

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.482

2.8882

2.8882

2.6968

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.2089

2.9221

2.9221

4.5918

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.7259

5.2044

5.2044

2.8697

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.8881

3.598

3.598

3.004

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.919

7.0833

7.0833

4.0843

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

60.3

64.8

64.8

0.0

0.0

0.0

64.8

60.3

64.8

0.0

0.0

0.0

64.8

64.8

60.3

0.0

0.0

0.0

0.0

0.0

0.0

19.2

0.0

0.0

0.0

0.0

0.0

0.0

19.2

0.0

0.0

0.0

0.0

0.0

0.0

19.2
Elastic constants [bcc]

1

2

3

4

5

6

51.9

74.7

74.7

0.0

0.0

0.0

74.7

51.9

74.7

0.0

0.0

0.0

74.7

74.7

51.9

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1
Elastic constants [hcp]

1

2

3

4

5

6

112.0

76.6

8.1

0.0

0.0

0.0

76.6

112.0

8.1

0.0

0.0

0.0

8.1

8.1

168.1

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

17.5
Elastic constants [sc]

1

2

3

4

5

6

143.1

35.7

35.7

0.0

0.0

0.0

35.7

143.1

35.7

0.0

0.0

0.0

35.7

35.7

143.1

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5
Elastic constants [diamond]

1

2

3

4

5

6

105.8

44.6

44.6

0.0

0.0

0.0

44.6

105.8

44.6

0.0

0.0

0.0

44.6

44.6

105.8

0.0

0.0

0.0

0.0

0.0

0.0

69.3

0.0

0.0

0.0

0.0

0.0

0.0

69.3

0.0

0.0

0.0

0.0

0.0

0.0

69.3
Elastic constants [Ga]

1

2

3

4

5

6

168.1

8.1

8.1

0.0

0.0

0.0

8.1

112.0

76.6

0.0

0.0

0.0

8.1

76.6

112.0

0.0

0.0

0.0

0.0

0.0

0.0

17.5

0.0

0.0

0.0

0.0

0.0

0.0

28.9

0.0

0.0

0.0

0.0

0.0

0.0

28.9
Elastic constants [In]

1

2

3

4

5

6

95.2

31.3

56.6

0.0

0.0

0.0

31.3

95.2

56.6

0.0

0.0

0.0

56.6

56.6

63.0

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn]

1

2

3

4

5

6

153.4

4.9

35.1

0.0

0.0

0.0

4.9

153.4

35.1

0.0

0.0

0.0

35.1

35.1

114.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

33.3
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

60.8

53.5

45.7

0.0

0.0

0.0

53.5

60.8

45.7

0.0

0.0

0.0

45.7

45.7

86.6

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

148.7

17.7

28.6

0.0

0.0

0.0

17.7

148.7

28.6

0.0

0.0

0.0

28.6

28.6

128.2

0.0

0.0

0.0

0.0

0.0

0.0

39.7

0.0

0.0

0.0

0.0

0.0

0.0

39.7

0.0

0.0

0.0

0.0

0.0

0.0

23.8